MMsINC Database Search


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MMsINC code: MMs01059134

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(NCc1cccnc1)c1[nH]nc(c1)C1CC1

InChI:

InChI=1/C13H14N4O/c18-13(15-8-9-2-1-5-14-7-9)12-6-11(16-17-12)10-3-4-10/h1-2,5-7,10H,3-4,8H2,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8398 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -1.24462	SlogP: 1.8785	Reactive groups: 0

Topological Properties
Globularity: 0.050148	Sterimol/B1: 2.45632	Sterimol/B2: 2.68804	Sterimol/B3: 4.37514
Sterimol/B4: 4.91851	Sterimol/L: 16.2582

Surface and Volume Properties
Accessible surface: 489.726	Positive charged surface: 316.932	Negative charged surface: 172.794	Volume: 237.875
Hydrophobic surface: 317.335	Hydrophilic surface: 172.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.